CID 501122

2-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile

Structural Information

Molecular Formula
C13H10N2O3S
SMILES
C1=CC=C(C(=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-])C#N
InChI
InChI=1S/C13H10N2O3S/c14-9-11-5-1-2-6-12(11)10-19(17,18)13-7-3-4-8-15(13)16/h1-8H,10H2
InChIKey
RNMPZXUOLKFXBT-UHFFFAOYSA-N
Compound name
2-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

274.0412 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04848 172.0
[M+Na]+ 297.03042 182.5
[M-H]- 273.03392 175.8
[M+NH4]+ 292.07502 184.5
[M+K]+ 313.00436 172.7
[M+H-H2O]+ 257.03846 162.2
[M+HCOO]- 319.03940 185.1
[M+CH3COO]- 333.05505 195.7
[M+Na-2H]- 295.01587 176.8
[M]+ 274.04065 166.5
[M]- 274.04175 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.